ethyl 4-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 719190
• 分子式: C27H42N4O4
• 平均质量: 486.64678
• 单一同位素质量: 486.32060584
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)c1ccc(N2CCC(CC2)N(CCC2OCCCC2)C)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)N1CCC(CC1)N(CCC1CCCCO1)C
• InChI: InChI=1S/C27H42N4O4/c1-3-34-27(33)31-19-17-30(18-20-31)26(32)22-7-9-24(10-8-22)29-15-11-23(12-16-29)28(2)14-13-25-6-4-5-21-35-25/h7-10,23,25H,3-6,11-21H2,1-2H3
• InChIKey: IGQSQHISXFGMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-{methyl[2-(oxan-2-yl)ethyl]amino}piperidin-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-(4-{methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}-1-piperidinyl)benzoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0859584
• LogD (pH = 7.4): -0.22298014
• Log P: 2.3793187
• 摩尔折射率: 139.2241 cm^3
• 极化性: 53.0732 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.35
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6